1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea

C15H10ClF3N2O2S — CID 19676638

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)Nc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C15H10ClF3N2O2S/c16-11-3-1-8(5-10(11)15(17,18)19)20-14(24)21-9-2-4-12-13(6-9)23-7-22-12/h1-6H,7H2,(H2,20,21,24)
InChIKeyVZAMJUHASPBJKI-UHFFFAOYSA-N
MW374.77 g/mol
LogP4.90
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 19676638) has the molecular formula C15H10ClF3N2O2S and a molecular weight of 374.77 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
PubChem CID19676638
Molecular FormulaC15H10ClF3N2O2S
Molecular Weight374.77 g/mol
Exact Mass374.01
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)Nc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C15H10ClF3N2O2S/c16-11-3-1-8(5-10(11)15(17,18)19)20-14(24)21-9-2-4-12-13(6-9)23-7-22-12/h1-6H,7H2,(H2,20,21,24)
InChIKeyVZAMJUHASPBJKI-UHFFFAOYSA-N
XLogP4.90
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.77
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2608978
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium
CID 2608977
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 31888932
1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 5220289
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534208
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 41169611

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea (CID 19676638) is 1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cc(NC(=S)Nc2ccc3c(c2)OCO3)ccc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is VZAMJUHASPBJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O2S/c16-11-3-1-8(5-10(11)15(17,18)19)20-14(24)21-9-2-4-12-13(6-9)23-7-22-12/h1-6H,7H2,(H2,20,21,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 374.77 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19676638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).